1NT

(2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID

Created:	2006-11-20
Last modified:	2011-06-04

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2 entries where 1NT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	5
Bond Count	42
Aromatic Bond Count	0

2D diagram of 1NT

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Chemical Component Summary
Name	(2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-diphosphonooxy-octanoic acid
Formula	C₈ H₁₈ O₁₅ P₂
Molecular Weight	416.167
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O)C(=O)O
SMILES	CACTVS	3.341	O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[C](O)(O[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(C(=O)O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.341	O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@@](O)(O[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[C@@](C(=O)O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C8H18O15P2/c9-3(1-8(15,7(13)14)23-25(19,20)21)5(11)6(12)4(10)2-22-24(16,17)18/h3-6,9-12,15H,1-2H2,(H,13,14)(H2,16,17,18)(H2,19,20,21)/t3-,4-,5-,6-,8-/m1/s1
InChIKey	InChI	1.03	FGVVFQVXYXTAAW-HXUQBWEZSA-N

Related Resource References

Resource Name	Reference
PubChem	16058640

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